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ENAMINE-ZINC03368660

 MMsINC code: MMs01400321
Type: Neutral
Formula: C25H22N4O3S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)\C=C\c2cn(nc2-c2ccc(cc2)C)-c2ccccc2)
cc1
InChI:   InChI=1/C25H22N4O3S/c1-18-7-9-19(10-8-18)25-20(17-29(28-25)22-5-3-2-4-6-22)11-16-24(30)27-21-12-14-23(15-13-21)33(26,31)32/h2-17H,1H3,(H,27,30)(H2,26,31,32)/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.542 g/mol  logS: -7.11031  SlogP: 4.14702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167689  Sterimol/B1: 1.969  Sterimol/B2: 2.8775  Sterimol/B3: 3.34606
  Sterimol/B4: 13.7918  Sterimol/L: 21.0037 
 
 Surface and Volume Properties
  Accessible surface: 770.324  Positive charged surface: 384.332  Negative charged surface: 385.992  Volume: 421.75
  Hydrophobic surface: 565.905  Hydrophilic surface: 204.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01400322
ENAMINE-ZINC03368660